methyl 2,3-dimethoxy-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}benzoate hydrochloride

• ChemBase编号: 186308
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: c12[nH]c3c(c1CCNC2c1c(c(c(cc1)OC)OC)C(=O)OC)cccc3.Cl
• Canonical SMILES: COC(=O)c1c(OC)c(OC)ccc1C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C21H22N2O4.ClH/c1-25-16-9-8-14(17(20(16)26-2)21(24)27-3)18-19-13(10-11-22-18)12-6-4-5-7-15(12)23-19;/h4-9,18,22-23H,10-11H2,1-3H3;1H
• InChIKey: BTWWKCVIYSNGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,3-dimethoxy-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}benzoate hydrochloride
• IUPAC传统名: methyl 2,3-dimethoxy-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}benzoate hydrochloride

登记号

• PubChem SID: 164242218
• PubChem CID: 52993458

理论计算性质

• Acid pKa: 16.279057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.395081
• LogD (pH = 7.4): 2.8617504
• Log P: 3.0626209
• 摩尔折射率: 102.8141 cm^3
• 极化性: 40.817886 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Chane-Ring Isomers
• 分类: Derivatives & analogs of Natural Compounds